H298 (kcal/mol), S298 (cal/mol*K), Cp (cal/mol*K)
(g/mol)
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -0.00 | 49.02 | 7.02 | 7.43 | 8.35 | 8.73 |
|
Thermo library: primaryThermoLibrary
| |||||
.png "O2(5)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| 52.10 | 27.42 | 4.97 | 4.97 | 4.97 | 4.97 |
|
Thermo library: primaryThermoLibrary
| |||||
](species/[H](16).png "[H](16)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| 18.31 | 90.63 | 13.61 | 15.70 | 18.45 | 19.50 |
|
Thermo library: primaryThermoLibrary
| |||||
.png "C2O2(19)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| 10.37 | 70.15 | 14.85 | 17.71 | 20.90 | 22.13 |
|
Gas phase thermo for OCCO(S) from Thermo library: primaryThermoLibrary.
Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(R*vdW) Binding energy corrected by LSR () from Pt111 | |||||
.png "C2O2X(20)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| 14.60 | 28.54 | 8.26 | 9.42 | 10.80 | 11.35 |
|
Gas phase thermo for O2(S) from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(R*vdW) Binding energy corrected by LSR () from Pt111 | |||||
.png "O2X(21)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| 10.17 | 53.51 | 8.26 | 9.16 | 11.35 | 12.45 |
|
Thermo library: DFT_QCI_thermo
| |||||
.png "CHO(22)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -105.47 | 41.50 | 18.45 | 23.69 | 29.60 | 30.86 |
|
Gas phase thermo for [O]C(=O)C=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) + radical(C=OC=OOJ). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111 | |||||
O[Pt](23).png "C2HO3X(23)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -107.93 | 44.85 | 16.79 | 22.32 | 28.72 | 30.77 |
|
Gas phase thermo for O=[C]OC=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111 | |||||
[Pt](24).png "C2HO3X(24)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -26.16 | 52.16 | 8.44 | 10.35 | 14.69 | 16.88 |
|
Thermo library: DFT_QCI_thermo
| |||||
.png "CH2O(25)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -75.40 | 30.30 | 15.23 | 19.75 | 25.01 | 27.19 |
|
Gas phase thermo for OCHCO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*RO) Binding energy corrected by LSR (0.25C) from Pt111 | |||||
[Pt](28).png "C2HO2X(28)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -52.15 | -17.71 | 12.97 | 14.98 | 18.05 | 18.86 |
|
Gas phase thermo for [C-]=[O+]C=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cds-CdsCsCs) + group(C2dc-O4dcH) + radical(Cs_P). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C) from Pt111 | |||||
.png "C2HO2X(29)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -50.92 | 64.55 | 14.42 | 19.36 | 26.03 | 28.14 |
|
Thermo library: DFT_QCI_thermo
| |||||
.png "C2H2O2(30)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -45.37 | 29.71 | 16.72 | 22.67 | 29.85 | 31.78 |
|
Gas phase thermo for [CH]OC=O from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from Pt111 | |||||
.png "C2H2O2X(31)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -63.82 | 43.64 | 16.32 | 21.37 | 28.14 | 30.13 |
|
Gas phase thermo for glyoxal from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR2O)*) Binding energy corrected by LSR () from Pt111 | |||||
.png "C2H2O2X(32)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| 8.86 | 43.96 | 6.95 | 6.95 | 7.24 | 7.72 |
|
Thermo library: primaryThermoLibrary
| |||||
](species/[OH](33).png "[OH](33)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -64.67 | 33.49 | 17.48 | 21.76 | 25.32 | 27.13 |
|
Gas phase thermo for O=[C]OO from Thermo library: DFT_QCI_thermo +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111 | |||||
OO(35).png "CHO3X(35)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -118.86 | 8.74 | 8.68 | 11.12 | 15.09 | 16.20 |
|
Gas phase thermo for [C-]=[O+]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-(Cds-Cd)(Cds-Cd)) + group(C2dc-O4dcH) + radical(Cs_P). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C) from Pt111 | |||||
](species/OOC%23[Pt](38).png "OOC#[Pt](38)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -40.11 | 18.43 | 12.37 | 14.17 | 15.80 | 16.31 |
|
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.50O) from
Pt111 | |||||
](species/OO[Pt](39).png "OO[Pt](39)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -90.47 | 59.46 | 11.02 | 15.07 | 21.06 | 23.30 |
|
Thermo library: DFT_QCI_thermo
| |||||
.png "CH2O2(40)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -7.33 | 24.86 | 13.21 | 18.54 | 22.80 | 24.58 |
|
Gas phase thermo for [CH]OO from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from Pt111 | |||||
.png "CH2O2X(41)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -32.10 | 55.78 | 9.88 | 11.71 | 14.63 | 16.28 |
|
Thermo library: DFT_QCI_thermo
| |||||
.png "OO(43)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -47.52 | 28.18 | 11.66 | 14.21 | 17.36 | 18.81 |
|
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR () from Pt111
| |||||
](species/OO.[Pt](44).png "OO.[Pt](44)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -48.10 | 37.56 | 14.61 | 20.85 | 29.01 | 31.40 |
|
Gas phase thermo for [O]C=[C]O from Thermo library: DFT_QCI_thermo +
radical(C=COJ) + radical(C=CJO). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from Pt111 | |||||
=[Pt](45).png "C2H2O2X(45)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -69.14 | 18.90 | 14.99 | 21.06 | 23.65 | 24.37 |
|
Gas phase thermo for O[C]O from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from Pt111 | |||||
=[Pt](46).png "CH2O2X(46)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -36.15 | 66.58 | 15.91 | 19.85 | 24.74 | 27.12 |
|
Thermo library: DFT_QCI_thermo
| |||||
.png "C2H2O2(48)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -37.15 | 33.44 | 16.46 | 21.63 | 26.69 | 29.26 |
|
Gas phase thermo for hydroxyketene from Thermo library: DFT_QCI_thermo.
Adsorption correction: + Thermo group additivity estimation: adsorptionPt111((CR2CR)*) Binding energy corrected by LSR () from Pt111 | |||||
.png "C2H2O2X(49)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -103.95 | 27.69 | 18.19 | 26.36 | 34.69 | 37.74 |
|
Gas phase thermo for O=C[CH]O from Thermo library: DFT_QCI_thermo +
radical(OCJC=O). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.25C) from Pt111 | |||||
[Pt](50).png "C2H3O2X(50)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -89.77 | 34.21 | 16.09 | 20.00 | 26.26 | 28.76 |
|
Gas phase thermo for O[CH]O from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111 | |||||
](species/OC(O)[Pt](51).png "OC(O)[Pt](51)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -68.80 | 68.76 | 17.03 | 24.96 | 33.32 | 36.65 |
|
Thermo library: DFT_QCI_thermo
| |||||
.png "C2H4O2(52)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -69.80 | 35.62 | 17.59 | 26.72 | 35.30 | 38.78 |
|
Gas phase thermo for HOCHCHOH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR2CR)*) Binding energy corrected by LSR () from Pt111 | |||||
.png "C2H4O2X(53)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -43.68 | 60.19 | 11.28 | 13.91 | 16.78 | 17.92 |
|
Thermo library: DFT_QCI_thermo
| |||||
.png "CHO2(54)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -166.80 | 47.28 | 22.36 | 28.89 | 35.63 | 36.78 |
|
Gas phase thermo for [O]C(=O)C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)O2s) + radical(C=OC=OOJ). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111 | |||||
C(=O)O[Pt](55).png "C2HO4X(55)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -164.05 | 50.57 | 21.42 | 28.76 | 34.61 | 36.06 |
|
Gas phase thermo for O=[C]OC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111 | |||||
OC(=O)[Pt](56).png "C2HO4X(56)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -134.12 | 37.15 | 18.82 | 24.85 | 31.19 | 32.91 |
|
Gas phase thermo for O=[C]C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) + radical(OC=OCJ=O). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C-*RO) Binding energy corrected by LSR (0.25C) from Pt111 | |||||
C(=O)[Pt](57).png "C2HO3X(57)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -91.63 | 12.24 | 17.45 | 20.02 | 24.65 | 26.37 |
|
Gas phase thermo for [C-]=[O+]C(=O)O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-(Cds-O2d)H) + group(Cds-CdsCsCs) + group(C2dc-O4dcH) + radical(Cs_P). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C) from Pt111 | |||||
OC%23[Pt](58).png "C2HO3X(58)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -111.42 | 72.94 | 18.11 | 23.89 | 31.89 | 34.23 |
|
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) | |||||
O(59).png "C2H2O3(59)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -101.19 | 35.20 | 20.90 | 28.77 | 35.46 | 37.07 |
|
Gas phase thermo for [CH]OC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds- OdOsOs) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from Pt111 | |||||
OC=[Pt](60).png "C2H2O3X(60)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -107.27 | 30.37 | 18.69 | 29.17 | 34.93 | 37.04 |
|
Gas phase thermo for O=CO[C]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from Pt111 | |||||
=[Pt](61).png "C2H2O3X(61)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -124.32 | 52.03 | 19.93 | 26.00 | 33.81 | 36.22 |
|
Gas phase thermo for O=CC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111((CR2O)*) Binding energy corrected by LSR () from Pt111 | |||||
O.[Pt](62).png "C2H2O3X(62)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -146.22 | 63.94 | 15.40 | 21.39 | 26.91 | 28.57 |
|
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) | |||||
O(63).png "CH2O3(63)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -51.91 | 28.34 | 18.43 | 25.11 | 29.12 | 30.28 |
|
Gas phase thermo for O[C]OO from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from Pt111 | |||||
=[Pt](64).png "CH2O3X(64)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -147.22 | 30.80 | 15.95 | 23.16 | 28.89 | 30.70 |
|
Gas phase thermo for O=C(O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111((CR2CR)*) Binding energy corrected by LSR () from Pt111 | |||||
O.[Pt](65).png "CH2O3X(65)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -101.81 | 37.14 | 24.48 | 31.38 | 35.05 | 36.69 |
|
Gas phase thermo for [O]C(O)=[C]O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds- CdsCsCs) + group(Cds-CdsOsH) + radical(C=COJ) + radical(C=CJO). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from Pt111 | |||||
C(O)=[Pt](66).png "C2H2O3X(66)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -164.67 | 36.79 | 20.97 | 28.75 | 38.76 | 42.71 |
|
Gas phase thermo for O=C(O)[CH]O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds- OdCsOs) + radical(OCJC=O). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.25C) from Pt111 | |||||
C(O)[Pt](67).png "C2H3O3X(67)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -172.75 | 77.35 | 21.96 | 29.10 | 37.94 | 40.05 |
|
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)O2s) | |||||
C(=O)O(68).png "C2H2O4(68)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -163.39 | 36.09 | 23.33 | 35.61 | 40.85 | 42.32 |
|
Gas phase thermo for O=C(O)O[C]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs- OsOsHH) + group(Cds-OdOsOs) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from Pt111 | |||||
OC(O)=[Pt](69).png "C2H2O4X(69)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -173.75 | 44.21 | 22.64 | 30.72 | 40.13 | 42.13 |
|
Gas phase thermo for O=C(O)C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)O2s). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111((CR2CR)*) Binding energy corrected by LSR () from Pt111 | |||||
C(=O)O.[Pt](70).png "C2H2O4X(70)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -30.21 | 60.34 | 12.21 | 14.40 | 17.33 | 18.51 |
|
Thermo library: DFT_QCI_thermo
| |||||
.png "CHO2(71)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -166.94 | 50.49 | 20.35 | 26.52 | 32.47 | 34.08 |
|
Gas phase thermo for [O]C(=O)OC=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + group(Cds-OdOsH) + radical(OC=OOJ). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111 | |||||
O[Pt](72).png "C2HO4X(72)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -137.28 | 43.75 | 19.77 | 31.92 | 41.68 | 44.26 |
|
Gas phase thermo for O=[C]OOC=O from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111 | |||||
[Pt](73).png "C2HO4X(73)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -169.48 | 38.38 | 14.84 | 21.13 | 29.79 | 31.89 |
|
Gas phase thermo for [C-]=[O+]OC=O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cds-OdOsH) + group(C2dc-O4dcH) + radical(Cs_P). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C) from Pt111 | |||||
.png "C2HO3X(74)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -68.48 | 29.84 | 18.41 | 22.85 | 26.71 | 27.84 |
|
Gas phase thermo for formylperoxy from Thermo library: DFT_QCI_thermo.
Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(O-*OR) Binding energy corrected by LSR (0.50O) from Pt111 | |||||
.png "CHO3X(75)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -112.33 | 77.23 | 16.66 | 21.77 | 28.88 | 31.07 |
|
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-
OdOsH) + group(Cds-OdOsH) | |||||
.png "C2H2O3(76)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -63.10 | 33.25 | 18.40 | 28.59 | 37.20 | 39.49 |
|
Gas phase thermo for [CH]OOC=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from Pt111 | |||||
.png "C2H2O3X(77)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -113.33 | 44.09 | 17.19 | 23.54 | 30.81 | 33.19 |
|
Gas phase thermo for O=COC=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111((CR2CR)*) Binding energy corrected by LSR () from Pt111 | |||||
.png "C2H2O3X(78)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -69.07 | 67.24 | 17.26 | 21.29 | 25.32 | 27.48 |
|
Thermo library: DFT_QCI_thermo
| |||||
.png "CH2O3(79)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -70.07 | 34.10 | 17.81 | 23.09 | 27.26 | 29.62 |
|
Gas phase thermo for OCHOOH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR2CR)*) Binding energy corrected by LSR () from Pt111 | |||||
.png "CH2O3X(80)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -127.89 | 45.68 | 19.82 | 28.08 | 37.62 | 41.39 |
|
Gas phase thermo for O=CO[CH]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCJO). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111 | |||||
[Pt](81).png "C2H3O3X(81)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -168.45 | 84.33 | 21.27 | 28.20 | 34.77 | 36.33 |
|
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + group(Cds-OdOsH) | |||||
O(82).png "C2H2O4(82)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -108.46 | 37.09 | 23.54 | 37.03 | 43.44 | 45.10 |
|
Gas phase thermo for O=COO[C]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from Pt111 | |||||
=[Pt](83).png "C2H2O4X(83)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -169.45 | 51.19 | 21.82 | 29.97 | 36.71 | 38.47 |
|
Gas phase thermo for O=COC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + group(Cds-OdOsH). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111((CR2CR)*) Binding energy corrected by LSR () from Pt111 | |||||
O.[Pt](84).png "C2H2O4X(84)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -141.68 | 77.51 | 19.62 | 31.37 | 41.81 | 44.55 |
|
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH) | |||||
.png "C2H2O4(85)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -142.68 | 44.37 | 20.18 | 33.14 | 43.79 | 46.67 |
|
Gas phase thermo for O=COOC=O from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111((CR2CR)*) Binding energy corrected by LSR () from Pt111 | |||||
.png "C2H2O4X(86)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -3.59 | 58.19 | 11.43 | 14.29 | 18.53 | 20.93 |
|
Thermo library: DFT_QCI_thermo
| |||||
![[CH2]O(87)](species/[CH2]O(87).png "[CH2]O(87)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -139.55 | 43.48 | 19.58 | 26.69 | 37.37 | 41.32 |
|
Gas phase thermo for [O]C(=O)CO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds- OdCsOs) + radical(CCOJ). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111 | |||||
O[Pt](89).png "C2H3O3X(89)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -126.27 | 41.04 | 20.23 | 30.55 | 38.76 | 42.62 |
|
Gas phase thermo for O=[C]OCO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111 | |||||
OCO(90).png "C2H3O3X(90)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -48.24 | 57.19 | 10.56 | 14.21 | 21.22 | 24.99 |
|
Thermo library: DFT_QCI_thermo
| |||||
.png "CO-2(92)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -58.93 | 28.29 | 12.20 | 16.88 | 24.32 | 27.92 |
|
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR () from Pt111
| |||||
](species/CO.[Pt](93).png "CO.[Pt](93)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -99.65 | 32.98 | 18.17 | 26.24 | 33.66 | 36.35 |
|
Gas phase thermo for O=[C]CO from Thermo library: DFT_QCI_thermo +
radical(CsCJ=O). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C-*RO) Binding energy corrected by LSR (0.25C) from Pt111 | |||||
CO(94).png "C2H3O2X(94)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -101.47 | -10.16 | 17.73 | 22.35 | 27.16 | 28.17 |
|
Gas phase thermo for [C-]=[O+]CO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsCs) + group(C2dc-O4dcH) + radical(Cs_P). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C) from Pt111 | |||||
](species/OCOC%23[Pt](95).png "OCOC#[Pt](95)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -97.10 | 30.58 | 14.36 | 20.25 | 26.66 | 29.76 |
|
Gas phase thermo for HOCH2O from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111 | |||||
](species/OCO[Pt](96).png "OCO[Pt](96)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -76.04 | 68.75 | 17.61 | 25.51 | 33.91 | 37.24 |
|
Thermo library: DFT_QCI_thermo
| |||||
.png "C2H4O2(97)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -49.21 | 32.36 | 22.00 | 30.84 | 36.54 | 39.50 |
|
Gas phase thermo for [CH]OCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from Pt111 | |||||
.png "C2H4O2X(98)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -87.13 | 39.92 | 18.99 | 27.33 | 35.87 | 39.25 |
|
Gas phase thermo for HOCH2CHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111 | |||||
.png "C2H4O2X(99)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -92.54 | 63.33 | 16.35 | 21.99 | 27.79 | 30.20 |
|
Thermo library: thermo_DFT_CCSDTF12_BAC
| |||||
.png "OCO(100)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -94.94 | 56.41 | 18.31 | 23.92 | 29.67 | 32.23 |
|
Gas phase thermo for methanediol from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation: adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111 | |||||
](species/OCO.[Pt](101).png "OCO.[Pt](101)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -55.14 | 36.42 | 22.34 | 28.64 | 35.29 | 38.52 |
|
Gas phase thermo for O[C]CO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from Pt111 | |||||
=[Pt](102).png "C2H4O2X(102)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -111.04 | 34.05 | 22.56 | 31.14 | 40.21 | 44.48 |
|
Gas phase thermo for HOCH2CHOH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.25C) from Pt111 | |||||
](species/OCC(O)[Pt](103).png "OCC(O)[Pt](103)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -136.76 | 77.84 | 20.39 | 27.90 | 37.99 | 42.20 |
|
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) | |||||
CO(104).png "C2H4O3(104)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -111.40 | 33.25 | 24.44 | 37.67 | 41.96 | 44.73 |
|
Gas phase thermo for O[C]OCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs- OsOsHH) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from Pt111 | |||||
=[Pt](105).png "C2H4O3X(105)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -147.85 | 49.01 | 21.77 | 29.72 | 39.95 | 44.21 |
|
Gas phase thermo for O=C(O)CO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds- OdCsOs). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111 | |||||
CO.[Pt](106).png "C2H4O3X(106)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -130.66 | 74.80 | 20.07 | 30.00 | 38.88 | 42.91 |
|
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-OsOsHH) + group(Cds-OdOsH) | |||||
.png "C2H4O3(107)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -133.06 | 67.88 | 22.02 | 32.03 | 40.95 | 44.90 |
|
Gas phase thermo for O=COCO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111 | |||||
.png "C2H4O3X(108)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -95.36 | 76.52 | 20.99 | 27.90 | 38.33 | 44.05 |
|
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsHH) + group(Cs-CsOsHH) | |||||
.png "OCCO(109)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -106.45 | 47.69 | 22.37 | 29.72 | 40.30 | 46.05 |
|
Gas phase thermo for OCCO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111 | |||||
](species/OCCO.[Pt](110).png "OCCO.[Pt](110)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -83.00 | 27.72 | 13.60 | 21.04 | 29.28 | 32.65 |
|
Gas phase thermo for [CH]C(=O)O from Thermo library: DFT_QCI_thermo +
radical(CCJ2_triplet). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from Pt111 | |||||
C=[Pt](112).png "C2H2O2X(112)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -36.17 | 26.26 | 13.70 | 21.14 | 29.92 | 34.48 |
|
Gas phase thermo for [CH]CO from Thermo library: DFT_QCI_thermo +
radical(CCJ2_triplet). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from Pt111 | |||||
.png "C2H4OX(113)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -11.68 | 57.63 | 12.32 | 15.53 | 20.04 | 22.45 |
|
Thermo library: DFT_QCI_thermo
| |||||
.png "C2H2O(115)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -43.18 | 25.36 | 12.77 | 17.02 | 22.18 | 24.45 |
|
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR () from Pt111
| |||||
.png "C2H2OX(116)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -38.31 | 29.12 | 12.34 | 18.77 | 27.17 | 31.12 |
|
Gas phase thermo for vinoxy from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111 | |||||
.png "C2H3OX(117)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -29.86 | 62.18 | 15.03 | 20.48 | 27.45 | 31.17 |
|
Thermo library: DFT_QCI_thermo
| |||||
.png "C2H4O(118)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -30.86 | 29.04 | 15.59 | 22.24 | 29.43 | 33.30 |
|
Gas phase thermo for ethenol from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR2CR)*) Binding energy corrected by LSR () from Pt111 | |||||
.png "C2H4OX(119)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -98.53 | 35.07 | 16.12 | 23.92 | 33.86 | 37.52 |
|
Gas phase thermo for CH2COOH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111 | |||||
C[Pt](120).png "C2H3O2X(120)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -98.29 | 29.02 | 17.97 | 24.99 | 34.04 | 37.09 |
|
Gas phase thermo for CH2OCHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.25C) from Pt111 | |||||
.png "C2H3O2X(121)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -48.68 | 36.69 | 16.38 | 23.29 | 33.45 | 38.52 |
|
Gas phase thermo for CH2CH2OH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111 | |||||
](species/OCC[Pt](122).png "OCC[Pt](122)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| 12.48 | 52.25 | 10.19 | 14.65 | 22.05 | 26.09 |
|
Thermo library: DFT_QCI_thermo
| |||||
.png "C2H4(123)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| 11.48 | 19.11 | 10.75 | 16.41 | 24.04 | 28.22 |
|
Gas phase thermo for C2H4 from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR2CR)*) Binding energy corrected by LSR () from Pt111 | |||||
.png "C2H4X(124)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -48.66 | 10.29 | 11.81 | 16.18 | 20.28 | 21.87 |
|
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.25C) from
Pt111 | |||||
.png "C2HOX(126)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -35.11 | 73.83 | 17.82 | 23.11 | 30.18 | 31.84 |
|
Thermo group additivity estimation: missing(O2d-Cdd) + group(Cds-(Cdd-O2d)CsH) +
group(Cds-O2d(Cds-Cds)H) + missing(Cdd-CdO2d) | |||||
.png "C3H2O2(127)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -48.01 | 52.92 | 19.78 | 25.16 | 32.10 | 33.93 |
|
Gas phase thermo for O=C=CC=O from Thermo group additivity estimation:
missing(O2d-Cdd) + group(Cds-(Cdd-O2d)CsH) + group(Cds-O2d(Cds-Cds)H) + missing(Cdd-CdO2d). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111((CR2O)*) Binding energy corrected by LSR () from Pt111 | |||||
.png "C3H2O2X(128)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -74.38 | 39.70 | 19.63 | 28.81 | 38.50 | 41.44 |
|
Gas phase thermo for [O]C=CC=O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(Cd-Cd(CO)H) + group(Cds-CdsOsH) + group(Cds-O2d(Cds-Cds)H) + radical(C=COJ). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111 | |||||
C=O(129).png "C3H3O2X(129)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -65.13 | 73.02 | 22.49 | 30.91 | 38.72 | 41.55 |
|
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cd-Cd(CO)H) +
group(Cds-CdsOsH) + group(Cds-O2d(Cds-Cds)H) | |||||
.png "C3H4O2(130)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -66.13 | 39.88 | 23.05 | 32.68 | 40.69 | 43.69 |
|
Gas phase thermo for O=CC=CO from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(Cd-Cd(CO)H) + group(Cds-CdsOsH) + group(Cds-O2d(Cds-Cds)H). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111((CR2CR)*) Binding energy corrected by LSR () from Pt111 | |||||
.png "C3H4O2X(131)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -123.76 | 44.40 | 18.32 | 25.60 | 32.92 | 35.68 |
|
Gas phase thermo for [O]C=CC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(O2s-(Cds-Cd)H) + missing(Cd-COCdH) + group(Cds-O2d(Cds-Cds)O2s) + group(Cds-CdsOsH) + radical(C=COJ). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111 | |||||
C(=O)O(132).png "C3H3O3X(132)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -143.11 | 36.33 | 24.84 | 36.06 | 45.33 | 48.80 |
|
Gas phase thermo for [O]C=COC=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-OdOsH) + radical(C=COJ). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.25C) from Pt111 | |||||
C=O(133).png "C3H3O3X(133)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -89.83 | 47.39 | 21.65 | 32.30 | 44.36 | 50.39 |
|
Gas phase thermo for [O]C=CCO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cds- CdsCsH) + group(Cds-CdsOsH) + radical(C=COJ). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111 | |||||
CO(134).png "C3H5O2X(134)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -15.51 | 65.35 | 16.86 | 23.42 | 32.98 | 37.27 |
|
Thermo library: DFT_QCI_thermo
| |||||
.png "C3H4O(135)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -16.51 | 32.21 | 17.42 | 25.19 | 34.94 | 39.41 |
|
Gas phase thermo for acrolein from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR2CR)*) Binding energy corrected by LSR () from Pt111 | |||||
.png "C3H4OX(136)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -44.40 | 81.44 | 23.28 | 31.47 | 42.91 | 45.32 |
|
Thermo group additivity estimation: group(Cd-Cd(CO)H) + group(Cd-Cd(CO)H) +
group(Cds-O2d(Cds-Cds)H) + group(Cds-O2d(Cds-Cds)H) | |||||
.png "C4H4O2(137)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -45.40 | 48.30 | 24.06 | 33.10 | 45.04 | 47.48 |
|
Gas phase thermo for O=CC=CC=O from Thermo group additivity estimation:
group(Cd-Cd(CO)H) + group(Cd-Cd(CO)H) + group(Cds-O2d(Cds-Cds)H) + group(Cds-O2d(Cds-Cds)H). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111((CR2CR)*) Binding energy corrected by LSR () from Pt111 | |||||
.png "C4H4O2X(138)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -31.40 | 10.70 | 10.74 | 13.56 | 16.16 | 16.90 |
|
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.50C) from
Pt111 | |||||
.png "C2OX(139)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -71.52 | 28.09 | 19.28 | 29.74 | 36.08 | 39.42 |
|
Gas phase thermo for [O]C=C=C[O] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH) + group(Cds- CdsOsH) + group(Cdd-CdsCds) + radical(C=COJ) + radical(C=COJ). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from Pt111 | |||||
C=O(140).png "C3H2O2X(140)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -109.47 | 36.72 | 17.66 | 24.44 | 28.95 | 30.24 |
|
Gas phase thermo for [O]C=[C]C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(O2s-(Cds-Cd)H) + missing(Cd-COCdH) + group(Cds-O2d(Cds-Cds)O2s) + group(Cds-CdsOsH) + radical(C=COJ) + radical(C=CJC=O). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from Pt111 | |||||
C(=O)O(141).png "C3H2O3X(141)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -94.87 | 44.06 | 24.03 | 33.25 | 40.88 | 43.58 |
|
Gas phase thermo for [O]C=[C]OC=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-OdOsH) + radical(C=COJ) + radical(C=CJO). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from Pt111 | |||||
C=O(142).png "C3H2O3X(142)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -77.04 | 39.23 | 20.55 | 30.36 | 40.24 | 45.43 |
|
Gas phase thermo for [O]C=[C]CO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cds- CdsCsH) + group(Cds-CdsOsH) + radical(C=COJ) + radical(Cds_S). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from Pt111 | |||||
CO(143).png "C3H4O2X(143)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -96.20 | 28.26 | 15.67 | 20.98 | 24.52 | 25.95 |
|
Gas phase thermo for C=C([O])O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-CdOsOs) + group(CdJ2_singlet-Cds) + radical(C=COJ). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C) from Pt111 | |||||
C%23[Pt](144).png "C2HO2X(144)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -46.40 | 25.30 | 12.93 | 18.79 | 25.90 | 29.10 |
|
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.75C) from
Pt111 | |||||
](species/OCC%23[Pt](145).png "OCC#[Pt](145)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| 35.16 | 46.44 | 9.37 | 10.85 | 14.01 | 16.21 |
|
Thermo library: DFT_QCI_thermo
| |||||
](species/[CH3](146).png "[CH3](146)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -101.43 | 33.85 | 15.74 | 22.44 | 30.89 | 34.81 |
|
Gas phase thermo for acetyloxy from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111 | |||||
O[Pt](147).png "C2H3O2X(147)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -80.35 | 37.77 | 14.80 | 21.51 | 31.44 | 35.46 |
|
Gas phase thermo for CH3OCO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111 | |||||
[Pt](148).png "C2H3O2X(148)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -61.99 | -42.30 | 13.28 | 17.26 | 20.61 | 20.63 |
|
Gas phase thermo for [C-]=[O+]C from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cs-CsCsCsCs) + group(C2dc-O4dcH) + radical(Cs_P). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C) from Pt111 | |||||
](species/COC%23[Pt](152).png "COC#[Pt](152)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -39.59 | 62.99 | 12.95 | 17.90 | 26.57 | 30.83 |
|
Thermo library: DFT_QCI_thermo
| |||||
.png "C2H4O(153)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -3.69 | 25.94 | 17.06 | 22.81 | 30.41 | 33.82 |
|
Gas phase thermo for [CH]OC from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from Pt111 | |||||
.png "C2H4OX(154)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -56.85 | 30.69 | 14.84 | 20.67 | 29.70 | 33.76 |
|
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR () from Pt111
| |||||
.png "C2H4OX(155)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -60.99 | 26.22 | 13.94 | 20.10 | 28.18 | 32.09 |
|
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.50C) from
Pt111 | |||||
=[Pt](156).png "C2H4OX(156)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -64.89 | 27.42 | 15.73 | 23.26 | 33.46 | 38.42 |
|
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.25C) from
Pt111 | |||||
](species/CC(O)[Pt](157).png "CC(O)[Pt](157)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -103.26 | 68.23 | 15.56 | 22.40 | 32.90 | 37.41 |
|
Thermo library: DFT_QCI_thermo
| |||||
O(158).png "C2H4O2(158)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -66.04 | 27.23 | 19.30 | 29.22 | 35.70 | 39.13 |
|
Gas phase thermo for CO[C]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from Pt111 | |||||
=[Pt](159).png "C2H4O2X(159)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -105.66 | 61.31 | 17.51 | 24.42 | 35.02 | 39.39 |
|
Gas phase thermo for acetic_acid from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111 | |||||
O.[Pt](160).png "C2H4O2X(160)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -85.60 | 69.00 | 15.39 | 21.88 | 33.00 | 37.28 |
|
Thermo library: DFT_QCI_thermo
| |||||
.png "C2H4O2(161)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -109.09 | 33.86 | 17.51 | 24.41 | 34.75 | 39.22 |
|
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR () from Pt111
| |||||
.png "C2H4O2X(162)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -56.42 | 66.77 | 15.65 | 22.50 | 33.51 | 39.25 |
|
Thermo library: DFT_QCI_thermo
| |||||
.png "CCO(163)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -61.72 | 35.77 | 17.34 | 25.14 | 37.11 | 42.87 |
|
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR () from Pt111
| |||||
](species/CCO.[Pt](164).png "CCO.[Pt](164)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -2.57 | 12.30 | 12.46 | 18.36 | 26.40 | 30.29 |
|
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.50C) from
Pt111 | |||||
.png "C2H4X(165)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -14.95 | 19.55 | 13.70 | 20.31 | 30.05 | 34.84 |
|
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.25C) from
Pt111 | |||||
](species/CC[Pt](166).png "CC[Pt](166)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -49.64 | 29.21 | 18.63 | 26.91 | 39.38 | 45.12 |
|
Gas phase thermo for CH3CHCHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2CR3) Binding energy corrected by LSR (0.25C) from Pt111 | |||||
C=O(167).png "C3H5OX(167)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -32.75 | 29.34 | 18.62 | 24.92 | 35.22 | 39.96 |
|
Gas phase thermo for C[C]=C[O] from Thermo library: DFT_QCI_thermo +
radical(C=COJ) + radical(Cds_S). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C=*RCR3) Binding energy corrected by LSR (0.50C) from Pt111 | |||||
C=O(168).png "C3H4OX(168)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -10.55 | 10.69 | 11.23 | 16.08 | 22.52 | 25.53 |
|
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.75C) from
Pt111 | |||||
](species/CC%23[Pt](169).png "CC#[Pt](169)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -20.03 | 54.73 | 12.57 | 18.34 | 28.88 | 34.57 |
|
Thermo library: DFT_QCI_thermo
| |||||
.png "CC(170)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -26.03 | 39.40 | 14.08 | 20.56 | 31.82 | 37.36 |
|
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR () from Pt111
| |||||
](species/CC.[Pt](171).png "CC.[Pt](171)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -2.27 | 63.74 | 12.05 | 16.03 | 22.78 | 26.14 |
|
Thermo library: DFT_QCI_thermo
| |||||
.png "C2H3O(172)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -119.83 | 49.93 | 23.73 | 31.73 | 41.60 | 44.80 |
|
Gas phase thermo for CC(=O)C([O])=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)O2s) + radical(C=OC=OOJ). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111 | |||||
C(=O)O[Pt](173).png "C3H3O3X(173)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -120.63 | 53.80 | 21.60 | 29.69 | 40.56 | 44.91 |
|
Gas phase thermo for CC(=O)O[C]=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111 | |||||
OC(=O)[Pt](174).png "C3H3O3X(174)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -86.72 | 40.69 | 20.52 | 27.75 | 37.05 | 40.89 |
|
Gas phase thermo for CC(=O)[C]=O from Thermo group additivity estimation:
group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)H) + radical(CCCJ=O). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C-*RO) Binding energy corrected by LSR (0.25C) from Pt111 | |||||
C(=O)[Pt](175).png "C3H3O2X(175)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -62.40 | 10.48 | 18.96 | 24.19 | 32.56 | 36.16 |
|
Gas phase thermo for [C-]=[O+]C(C)=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cs-(Cds-O2d)HHH) + group(Cds-CdsCsCs) + group(C2dc-O4dcH) + radical(Cs_P). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C) from Pt111 | |||||
OC%23[Pt](176).png "C3H3O2X(176)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -64.46 | 75.59 | 19.51 | 26.73 | 37.85 | 42.23 |
|
Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH) +
group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)H) | |||||
C=O(177).png "C3H4O2(177)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -57.77 | 38.43 | 21.07 | 29.72 | 41.39 | 45.94 |
|
Gas phase thermo for [CH]OC(C)=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)HHH) + group(Cs-OsHHH) + group(Cds- OdCsOs) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from Pt111 | |||||
OC=[Pt](178).png "C3H4O2X(178)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -53.22 | 36.32 | 22.36 | 31.49 | 42.59 | 46.50 |
|
Gas phase thermo for C[C]OC=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsH) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from Pt111 | |||||
OC=O(179).png "C3H4O2X(179)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -66.86 | 68.67 | 21.35 | 28.85 | 39.82 | 44.22 |
|
Gas phase thermo for CC(=O)C=O from Thermo group additivity estimation:
group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)H). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111 | |||||
C=O.[Pt](180).png "C3H4O2X(180)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -15.14 | 30.72 | 18.57 | 26.87 | 35.21 | 38.90 |
|
Gas phase thermo for C[C]OO from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from Pt111 | |||||
OO(181).png "C2H4O2X(181)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -75.15 | 41.32 | 24.55 | 32.80 | 41.06 | 45.30 |
|
Gas phase thermo for CC([O])=[C]O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + radical(C=C(C)OJ) + radical(C=CJO). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from Pt111 | |||||
C(O)=[Pt](182).png "C3H4O2X(182)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -123.39 | 33.59 | 25.18 | 35.88 | 45.15 | 50.72 |
|
Gas phase thermo for CC([O])=CO from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + radical(C=C(C)OJ). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.25C) from Pt111 | |||||
C(O)[Pt](183).png "C3H5O2X(183)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -125.79 | 81.38 | 23.35 | 31.93 | 43.94 | 48.10 |
|
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)O2s) | |||||
C(=O)O(184).png "C3H4O3(184)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -119.96 | 39.32 | 23.49 | 36.56 | 46.72 | 51.20 |
|
Gas phase thermo for CC(=O)O[C]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from Pt111 | |||||
OC(O)=[Pt](185).png "C3H4O3X(185)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -109.34 | 42.04 | 26.99 | 37.92 | 48.47 | 51.78 |
|
Gas phase thermo for C[C]OC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsHH) + group(Cs- CsHHH) + group(Cds-OdOsOs) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from Pt111 | |||||
OC(=O)O(186).png "C3H4O3X(186)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -128.19 | 74.46 | 25.30 | 34.06 | 45.81 | 50.18 |
|
Gas phase thermo for CC(=O)C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)O2s). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111 | |||||
C(=O)O.[Pt](187).png "C3H4O3X(187)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -125.02 | 87.56 | 21.41 | 29.18 | 40.65 | 45.23 |
|
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) +
group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + group(Cds-OdOsH) | |||||
OC=O(188).png "C3H4O3(188)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -71.24 | 40.09 | 24.50 | 37.74 | 50.21 | 54.20 |
|
Gas phase thermo for C[C]OOC=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsH) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from Pt111 | |||||
OOC=O(189).png "C3H4O3X(189)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -127.42 | 80.64 | 23.33 | 31.31 | 42.55 | 47.28 |
|
Gas phase thermo for CC(=O)OC=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + group(Cds-OdOsH). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111 | |||||
OC=O.[Pt](190).png "C3H4O3X(190)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -86.07 | 80.46 | 22.60 | 31.30 | 43.91 | 49.68 |
|
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) +
group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) | |||||
CO(191).png "C3H6O2(191)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -57.35 | 39.20 | 28.09 | 40.00 | 49.53 | 54.21 |
|
Gas phase thermo for C[C]OCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-OsOsHH) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from Pt111 | |||||
OCO(192).png "C3H6O2X(192)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -97.16 | 51.63 | 24.00 | 33.10 | 45.91 | 51.68 |
|
Gas phase thermo for CC(=O)CO from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-(Cds-O2d)HHH) + group(Cds- OdCsCs). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111 | |||||
CO.[Pt](193).png "C3H6O2X(193)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -35.63 | 30.06 | 17.09 | 25.23 | 34.92 | 40.16 |
|
Gas phase thermo for [CH]=C(C)[O] from Thermo library: DFT_QCI_thermo +
radical(C=C(C)OJ) + radical(Cds_P). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from Pt111 | |||||
C=[Pt](194).png "C3H4OX(194)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -49.63 | 40.20 | 17.45 | 26.60 | 39.17 | 44.99 |
|
Gas phase thermo for propen2oxy from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111 | |||||
C[Pt](195).png "C3H5OX(195)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -84.63 | 50.47 | 23.63 | 35.32 | 49.87 | 55.60 |
|
Gas phase thermo for CC(=O)C=C[O] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + group(Cds-CdsOsH) + radical(C=COJ). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111 | |||||
C([Pt])C=O(196).png "C4H5O2X(196)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -81.51 | 38.78 | 24.58 | 36.31 | 46.72 | 52.26 |
|
Gas phase thermo for CC([O])=C=C[O] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + group(Cdd-CdsCds) + radical(C=C(C)OJ) + radical(C=COJ). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from Pt111 | |||||
C(=[Pt])C=O(197).png "C4H4O2X(197)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -61.11 | 30.10 | 16.54 | 23.49 | 31.32 | 35.13 |
|
Gas phase thermo for C=C(C)[O] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cd-CdCsOs) + group(CdJ2_singlet-Cds) + radical(C=C(C)OJ). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C) from Pt111 | |||||
C%23[Pt](198).png "C3H3OX(198)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -51.98 | 70.90 | 17.50 | 25.44 | 38.37 | 44.72 |
|
Thermo library: DFT_QCI_thermo
| |||||
=O(199).png "C3H6O(199)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -11.72 | 32.04 | 23.77 | 31.95 | 43.02 | 48.19 |
|
Gas phase thermo for C[C]OC from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from Pt111 | |||||
=[Pt](200).png "C3H6OX(200)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -54.38 | 63.98 | 19.46 | 27.46 | 40.49 | 46.70 |
|
Gas phase thermo for acetone from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111 | |||||
=O.[Pt](201).png "C3H6OX(201)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -78.82 | 82.65 | 24.79 | 34.77 | 49.87 | 56.22 |
|
Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH) +
group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)Cs) | |||||
C(C)=O(202).png "C4H6O2(202)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -65.91 | 45.27 | 27.17 | 38.86 | 54.43 | 60.64 |
|
Gas phase thermo for C[C]OC(C)=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from Pt111 | |||||
OC(C)=[Pt](203).png "C4H6O2X(203)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -81.22 | 75.73 | 26.65 | 36.90 | 51.80 | 58.18 |
|
Gas phase thermo for CC(=O)C(C)=O from Thermo group additivity estimation:
group(Cs-(Cds-O2d)HHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)Cs). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111 | |||||
C(C)=O.[Pt](204).png "C4H6O2X(204)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -71.89 | 29.48 | 17.88 | 24.40 | 32.66 | 36.17 |
|
Gas phase thermo for OCH2CHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*CR3) Binding energy corrected by LSR (0.50O) from Pt111 | |||||
.png "C2H3O2X(205)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -26.65 | 33.66 | 14.13 | 19.96 | 27.22 | 30.54 |
|
Gas phase thermo for [CH2]OO from Thermo library: DFT_QCI_thermo +
radical(CsJOOH). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111 | |||||
](species/OOC[Pt](206).png "OOC[Pt](206)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -132.30 | 37.86 | 20.94 | 27.90 | 37.48 | 41.57 |
|
Gas phase thermo for [O]CC(=O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds- OdCsOs) + radical(C=OCOJ). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(O-*CR3) Binding energy corrected by LSR (0.50O) from Pt111 | |||||
CO[Pt](207).png "C2H3O3X(207)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -153.86 | 34.02 | 21.37 | 30.56 | 39.31 | 42.04 |
|
Gas phase thermo for [CH2]OC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds- OdOsOs) + radical(CsJOC(O)). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.25C) from Pt111 | |||||
OC[Pt](208).png "C2H3O3X(208)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -133.10 | 41.10 | 18.50 | 27.53 | 38.50 | 42.22 |
|
Gas phase thermo for [O]COC=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCOJ). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111 | |||||
.png "C2H3O3X(209)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -82.99 | 41.95 | 19.10 | 29.94 | 41.61 | 45.51 |
|
Gas phase thermo for [CH2]OOC=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) + radical(CsJOOC). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111 | |||||
.png "C2H3O3X(210)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -92.89 | 30.84 | 23.20 | 31.69 | 40.04 | 44.83 |
|
Gas phase thermo for HOCH2CH2O from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*CR3) Binding energy corrected by LSR (0.50O) from Pt111 | |||||
](species/OCCO[Pt](211).png "OCCO[Pt](211)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -103.73 | 33.30 | 23.57 | 30.67 | 39.44 | 43.95 |
|
Gas phase thermo for HOCH2OCH2 from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.25C) from Pt111 | |||||
](species/OCOC[Pt](212).png "OCOC[Pt](212)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -60.08 | 26.64 | 14.78 | 22.39 | 33.32 | 38.51 |
|
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.50O) from
Pt111 | |||||
](species/CCO[Pt](213).png "CCO[Pt](213)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -60.26 | 26.21 | 16.33 | 23.15 | 33.86 | 38.88 |
|
Gas phase thermo for CH3OCH2 from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.25C) from Pt111 | |||||
](species/COC[Pt](214).png "COC[Pt](214)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -84.97 | 37.72 | 23.16 | 32.52 | 45.11 | 50.31 |
|
Gas phase thermo for CH3COCH2O from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*CR3) Binding energy corrected by LSR (0.50O) from Pt111 | |||||
CO[Pt](215).png "C3H5O2X(215)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -110.65 | 37.26 | 21.53 | 31.39 | 45.42 | 50.99 |
|
Gas phase thermo for [CH2]OC(C)=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)HHH) + group(Cs-OsHHH) + group(Cds- OdCsOs) + radical(CsJOC(O)C). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.25C) from Pt111 | |||||
OC[Pt](216).png "C3H5O2X(216)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| 4.88 | 54.42 | 9.89 | 13.26 | 18.94 | 21.89 |
|
Thermo library: DFT_QCI_thermo
| |||||
](species/C[O](217).png "C[O](217)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -139.91 | 40.66 | 18.65 | 26.31 | 36.28 | 40.32 |
|
Gas phase thermo for COC([O])=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds- OdOsOs) + radical(OC=OOJ). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111 | |||||
O[Pt](218).png "C2H3O3X(218)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -82.10 | 41.74 | 19.94 | 29.96 | 41.04 | 45.07 |
|
Gas phase thermo for COO[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111 | |||||
[Pt](219).png "C2H3O3X(219)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -129.11 | 36.93 | 14.69 | 20.30 | 29.67 | 33.47 |
|
Gas phase thermo for [C-]=[O+]OC from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cs-OsHHH) + group(C2dc-O4dcH) + radical(Cs_P). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C) from Pt111 | |||||
](species/COOC%23[Pt](220).png "COOC#[Pt](220)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -40.03 | 28.06 | 16.20 | 20.79 | 27.28 | 30.30 |
|
Gas phase thermo for CH3OO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*OR) Binding energy corrected by LSR (0.50O) from Pt111 | |||||
](species/COO[Pt](221).png "COO[Pt](221)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -5.75 | 29.98 | 18.03 | 26.01 | 34.91 | 38.92 |
|
Gas phase thermo for [CH]OOC from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from Pt111 | |||||
.png "C2H4O2X(222)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -30.73 | 67.11 | 14.59 | 19.36 | 26.77 | 30.44 |
|
Thermo library: DFT_QCI_thermo
| |||||
.png "COO(223)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -33.13 | 60.19 | 16.52 | 21.41 | 28.84 | 32.43 |
|
Gas phase thermo for CH3OOH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111 | |||||
](species/COO.[Pt](224).png "COO.[Pt](224)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -86.54 | 40.87 | 20.53 | 28.84 | 38.63 | 43.70 |
|
Gas phase thermo for CH3OCHOH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111 | |||||
](species/COC(O)[Pt](225).png "COC(O)[Pt](225)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -141.42 | 74.49 | 19.57 | 27.98 | 38.59 | 42.57 |
|
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs) | |||||
O(226).png "C2H4O3(226)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -53.27 | 35.08 | 23.71 | 35.07 | 42.78 | 45.91 |
|
Gas phase thermo for COO[C]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from Pt111 | |||||
=[Pt](227).png "C2H4O3X(227)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -152.51 | 45.66 | 20.95 | 29.80 | 40.56 | 44.57 |
|
Gas phase thermo for COC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds- OdOsOs). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111 | |||||
O.[Pt](228).png "C2H4O3X(228)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -86.49 | 75.50 | 19.79 | 29.40 | 41.18 | 45.35 |
|
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-OsHHH) + group(Cds-OdOsH) | |||||
.png "C2H4O3(229)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -88.89 | 68.58 | 21.74 | 31.43 | 43.27 | 47.34 |
|
Gas phase thermo for COOC=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111 | |||||
.png "C2H4O3X(230)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -89.44 | 71.66 | 20.68 | 30.05 | 39.64 | 45.00 |
|
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsHHH) | |||||
.png "COCO(231)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -100.53 | 42.83 | 22.06 | 31.87 | 41.61 | 47.00 |
|
Gas phase thermo for COCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111 | |||||
](species/COCO.[Pt](232).png "COCO.[Pt](232)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -108.31 | 30.21 | 24.51 | 36.77 | 46.91 | 52.22 |
|
Gas phase thermo for COC=C[O] from Thermo group additivity estimation:
group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-OsHHH) + group(Cds- CdsOsH) + group(Cds-CdsOsH) + radical(C=COJ). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.25C) from Pt111 | |||||
C=O(233).png "C3H5O2X(233)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -60.07 | 37.95 | 23.70 | 33.96 | 42.45 | 47.00 |
|
Gas phase thermo for CO[C]=C[O] from Thermo group additivity estimation:
group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-OsHHH) + group(Cds- CdsOsH) + group(Cds-CdsOsH) + radical(C=COJ) + radical(C=CJO). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from Pt111 | |||||
C=O(234).png "C3H4O2X(234)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -43.92 | 63.86 | 15.73 | 22.01 | 33.57 | 39.31 |
|
Thermo library: DFT_QCI_thermo
| |||||
.png "COC(235)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -55.01 | 35.03 | 17.12 | 23.83 | 35.54 | 41.32 |
|
Gas phase thermo for DME from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111 | |||||
](species/COC.[Pt](236).png "COC.[Pt](236)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -97.99 | 77.72 | 19.75 | 28.92 | 44.56 | 51.42 |
|
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(Cs-(Cds-O2d)HHH) + group(Cs-OsHHH) + group(Cds-OdCsOs) | |||||
=O(237).png "C3H6O2(237)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -16.06 | 38.07 | 24.67 | 35.77 | 49.59 | 55.00 |
|
Gas phase thermo for C[C]OOC from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-OsHHH) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from Pt111 | |||||
=[Pt](238).png "C3H6O2X(238)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -109.08 | 48.89 | 21.13 | 30.74 | 46.53 | 53.43 |
|
Gas phase thermo for COC(C)=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)HHH) + group(Cs-OsHHH) + group(Cds- OdCsOs). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111 | |||||
=O.[Pt](239).png "C3H6O2X(239)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -101.73 | 25.09 | 19.86 | 28.57 | 40.69 | 46.12 |
|
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.50O) from
Pt111 | |||||
](species/COCO[Pt](240).png "COCO[Pt](240)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -25.64 | 38.68 | 18.72 | 27.36 | 39.32 | 44.94 |
|
Gas phase thermo for [CH2]OOC from Thermo library: DFT_QCI_thermo +
radical(CsJOOC). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111 | |||||
](species/COOC[Pt](241).png "COOC[Pt](241)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -29.14 | 72.22 | 19.43 | 26.82 | 38.95 | 44.77 |
|
Thermo library: DFT_QCI_thermo
| |||||
.png "COOC(242)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -31.54 | 65.30 | 21.31 | 28.94 | 40.89 | 46.80 |
|
Gas phase thermo for CH3OOCH3 from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111 | |||||
](species/COOC.[Pt](243).png "COOC.[Pt](243)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -122.93 | 50.71 | 20.13 | 26.58 | 35.01 | 38.63 |
|
Gas phase thermo for [O]C(O)C=O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cds-OdCsH) + radical(C=OCOJ). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111 | |||||
O[Pt](244).png "C2H3O3X(244)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -142.11 | 44.09 | 16.55 | 19.69 | 29.02 | 32.01 |
|
Gas phase thermo for [O]C(O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + radical(OCOJ). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111 | |||||
](species/OC(O)O[Pt](245).png "OC(O)O[Pt](245)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -72.54 | 43.65 | 19.54 | 24.04 | 31.74 | 34.66 |
|
Gas phase thermo for O[CH]OO from Thermo library: DFT_QCI_thermo +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111 | |||||
](species/OOC(O)[Pt](246).png "OOC(O)[Pt](246)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -185.98 | 56.30 | 23.34 | 31.25 | 41.12 | 44.98 |
|
Gas phase thermo for [O]C(O)C(=O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cds-OdCsOs) + radical(C=OCOJ). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111 | |||||
C(O)O[Pt](247).png "C2H3O4X(247)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -184.01 | 51.40 | 24.45 | 34.51 | 43.53 | 46.67 |
|
Gas phase thermo for O=C(O)O[CH]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs- OsOsHH) + group(Cds-OdOsOs) + radical(OCJO). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111 | |||||
OC(O)[Pt](248).png "C2H3O4X(248)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -177.68 | 56.08 | 20.47 | 27.53 | 40.44 | 44.66 |
|
Gas phase thermo for [O]C(O)OC=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cds-OdOsH) + radical(OCOJ). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111 | |||||
O[Pt](249).png "C2H3O4X(249)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -129.09 | 52.40 | 24.67 | 35.94 | 46.12 | 49.45 |
|
Gas phase thermo for O=COO[CH]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCJO). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111 | |||||
[Pt](250).png "C2H3O4X(250)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -145.44 | 55.18 | 23.96 | 31.36 | 42.29 | 47.34 |
|
Gas phase thermo for [O]C(O)CO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs- CsOsHH) + radical(CCOJ). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111 | |||||
](species/OCC(O)O[Pt](251).png "OCC(O)O[Pt](251)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -132.03 | 48.56 | 25.56 | 36.58 | 44.62 | 49.09 |
|
Gas phase thermo for O[CH]OCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs- OsOsHH) + radical(OCJO). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111 | |||||
](species/OCOC(O)[Pt](252).png "OCOC(O)[Pt](252)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -107.96 | 44.46 | 19.66 | 26.74 | 37.91 | 42.90 |
|
Gas phase thermo for CC([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(CCOJ). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111 | |||||
](species/CC(O)O[Pt](253).png "CC(O)O[Pt](253)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -135.28 | 58.91 | 25.52 | 34.68 | 46.96 | 52.48 |
|
Gas phase thermo for CC(=O)C([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + radical(C=OCOJ). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111 | |||||
C(O)O[Pt](254).png "C3H5O3X(254)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -140.58 | 54.63 | 24.62 | 35.45 | 49.43 | 55.54 |
|
Gas phase thermo for CC(=O)O[CH]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(OCJO). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111 | |||||
OC(O)[Pt](255).png "C3H5O3X(255)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -136.45 | 52.94 | 21.46 | 27.18 | 41.52 | 46.54 |
|
Gas phase thermo for COC([O])O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) + radical(OCOJ). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111 | |||||
](species/COC(O)O[Pt](256).png "COC(O)O[Pt](256)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -73.90 | 50.39 | 24.86 | 33.94 | 45.60 | 50.22 |
|
Gas phase thermo for COO[CH]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCJO). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111 | |||||
](species/COOC(O)[Pt](257).png "COOC(O)[Pt](257)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -88.17 | 65.38 | 13.34 | 17.55 | 21.95 | 23.43 |
|
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + radical(OC=OOJ) | |||||
O(258).png "CHO3(258)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -223.06 | 56.21 | 24.98 | 32.96 | 38.34 | 39.37 |
|
Gas phase thermo for [O]C(=O)OC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + group(Cds-OdOsOs) + radical(OC=OOJ). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111 | |||||
OC(=O)O[Pt](259).png "C2HO5X(259)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -193.40 | 49.48 | 24.41 | 38.36 | 47.60 | 49.54 |
|
Gas phase thermo for O=[C]OOC(=O)O from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-O2s(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111 | |||||
OOC(=O)[Pt](260).png "C2HO5X(260)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -225.60 | 44.10 | 19.47 | 27.56 | 35.67 | 37.17 |
|
Gas phase thermo for [C-]=[O+]OC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + group(C2dc-O4dcH) + radical(Cs_P). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C) from Pt111 | |||||
OOC%23[Pt](261).png "C2HO4X(261)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -124.03 | 36.18 | 23.95 | 28.81 | 30.47 | 31.78 |
|
Gas phase thermo for [O]OC(=O)O from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(O2s-(Os-CdOd)H) + group(Cds-OdOsOs) + radical(C(=O)OOJ). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(O-*OR) Binding energy corrected by LSR (0.50O) from Pt111 | |||||
OO[Pt](262).png "CHO4X(262)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -119.22 | 38.97 | 23.04 | 35.02 | 43.12 | 44.77 |
|
Gas phase thermo for [CH]OOC(=O)O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs- OsHHH) + group(Cds-OdOsOs) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from Pt111 | |||||
OOC=[Pt](263).png "C2H2O4X(263)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -126.96 | 72.31 | 21.89 | 27.65 | 31.32 | 32.72 |
|
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(O2s-(Os-CdOd)H) + group(Cds-OdOsOs) | |||||
OO(264).png "CH2O4(264)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -127.96 | 39.17 | 22.58 | 29.26 | 33.54 | 34.69 |
|
Gas phase thermo for O=C(O)OO from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(O2s-(Os-CdOd)H) + group(Cds-OdOsOs). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111((CR2CR)*) Binding energy corrected by LSR () from Pt111 | |||||
OO.[Pt](265).png "CH2O4X(265)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -224.57 | 88.67 | 25.90 | 34.63 | 40.65 | 41.62 |
|
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + group(Cds- OdOsOs) | |||||
OC(=O)O(266).png "C2H2O5(266)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -164.58 | 42.82 | 28.18 | 43.47 | 49.35 | 50.37 |
|
Gas phase thermo for O=C(O)OO[C]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from Pt111 | |||||
OOC(O)=[Pt](267).png "C2H2O5X(267)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -225.57 | 55.53 | 26.46 | 36.40 | 42.62 | 43.75 |
|
Gas phase thermo for O=C(O)OC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + group(Cds-OdOsOs). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111((CR2CR)*) Binding energy corrected by LSR () from Pt111 | |||||
OC(=O)O.[Pt](268).png "C2H2O5X(268)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -197.80 | 83.23 | 24.25 | 37.80 | 47.72 | 49.82 |
|
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + group(Cds- OdOsH) | |||||
O(269).png "C2H2O5(269)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -198.80 | 50.09 | 24.81 | 39.57 | 49.70 | 51.95 |
|
Gas phase thermo for O=COOC(=O)O from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-O2s(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + group(Cds-OdOsH). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111((CR2CR)*) Binding energy corrected by LSR () from Pt111 | |||||
O.[Pt](270).png "C2H2O5X(270)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -186.78 | 80.52 | 24.70 | 36.43 | 44.79 | 48.18 |
|
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs) | |||||
OCO(271).png "C2H4O4(271)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -189.18 | 73.60 | 26.65 | 38.46 | 46.87 | 50.18 |
|
Gas phase thermo for O=C(O)OCO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs- OsOsHH) + group(Cds-OdOsOs). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111 | |||||
OCO.[Pt](272).png "C2H4O4X(272)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -199.23 | 42.05 | 29.48 | 42.49 | 51.24 | 54.08 |
|
Gas phase thermo for [O]C=COC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-O2d)H) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-OdOsOs) + radical(C=COJ). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.25C) from Pt111 | |||||
OC(=O)O(273).png "C3H3O4X(273)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -150.99 | 49.78 | 28.67 | 39.68 | 46.79 | 48.86 |
|
Gas phase thermo for [O]C=[C]OC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-O2d)H) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-OdOsOs) + radical(C=COJ) + radical(C=CJO). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from Pt111 | |||||
OC(=O)O(274).png "C3H2O4X(274)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -181.14 | 93.28 | 26.11 | 35.54 | 46.67 | 50.46 |
|
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + group(Cds- OdOsOs) | |||||
OC(=O)O(275).png "C3H4O4(275)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -127.36 | 45.81 | 29.13 | 44.17 | 56.12 | 59.48 |
|
Gas phase thermo for C[C]OOC(=O)O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs- CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsOs) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from Pt111 | |||||
OOC(=O)O(276).png "C3H4O4X(276)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -183.54 | 86.36 | 27.99 | 37.66 | 48.61 | 52.49 |
|
Gas phase thermo for CC(=O)OC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + group(Cds-OdOsOs). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111 | |||||
OC(=O)O.[Pt](277).png "C3H4O4X(277)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -189.22 | 46.82 | 23.13 | 33.97 | 44.40 | 47.50 |
|
Gas phase thermo for [O]COC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs- OsOsHH) + group(Cds-OdOsOs) + radical(OCOJ). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111 | |||||
OCO[Pt](278).png "C2H3O4X(278)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -139.11 | 47.67 | 23.73 | 36.37 | 47.52 | 50.79 |
|
Gas phase thermo for [CH2]OOC(=O)O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs- OsHHH) + group(Cds-OdOsOs) + radical(CsJOOC). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111 | |||||
OOC[Pt](279).png "C2H3O4X(279)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -142.61 | 81.22 | 24.42 | 35.84 | 47.08 | 50.63 |
|
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs) | |||||
O(280).png "C2H4O4(280)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -145.01 | 74.30 | 26.37 | 37.87 | 49.16 | 52.62 |
|
Gas phase thermo for COOC(=O)O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs- OsHHH) + group(Cds-OdOsOs). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111 | |||||
O.[Pt](281).png "C2H4O4X(281)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -233.80 | 61.81 | 25.07 | 33.83 | 46.61 | 49.71 |
|
Gas phase thermo for [O]C(O)OC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-OsOsOsH) + group(Cds-OdOsOs) + radical(OCOJ). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111 | |||||
OC(O)O[Pt](282).png "C2H3O5X(282)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -185.20 | 58.13 | 29.30 | 42.37 | 52.03 | 54.73 |
|
Gas phase thermo for O=C(O)OO[CH]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs) + radical(OCJO). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111 | |||||
OOC(O)[Pt](283).png "C2H3O5X(283)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -253.92 | 88.96 | 28.89 | 44.24 | 53.63 | 55.10 |
|
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + group(Cds-OdOsOs) | |||||
OOC(=O)O(284).png "C2H2O6(284)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -254.92 | 55.82 | 29.44 | 46.00 | 55.61 | 57.23 |
|
Gas phase thermo for O=C(O)OOC(=O)O from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-O2s(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + group(Cds-OdOsOs). Adsorption correction: + Thermo group additivity estimation: adsorptionPt111((CR2CR)*) Binding energy corrected by LSR () from Pt111 | |||||
OOC(=O)O.[Pt](285).png "C2H2O6X(285)")
| H298 | S298 | Cp300 | Cp500 | Cp1000 | Cp1500 |
|---|---|---|---|---|---|
| -0.00 | 49.02 | 7.02 | 7.43 | 8.35 | 8.73 |
|
Thermo library: primaryThermoLibrary
| |||||
.png "site(3), MW = 0.00 g/mol")
.png "OX(6), MW = 16.00 g/mol")
.png "HX(4), MW = 1.01 g/mol")
.png "OCX(8), MW = 28.01 g/mol")
.png "CXHO(13), MW = 29.02 g/mol")
.png "CO2(1), MW = 44.01 g/mol")
.png "CO2X(11), MW = 44.01 g/mol")
.png "HOX(10), MW = 17.01 g/mol")
](species/O.[Pt](37).png "O.[Pt](37), MW = 18.02 g/mol")
.png "CX(9), MW = 12.01 g/mol")
](species/OC%23[Pt](18).png "OC#[Pt](18), MW = 29.02 g/mol")
.png "CH2OX(26), MW = 30.03 g/mol")
.png "CHX(12), MW = 13.02 g/mol")
.png "HOCXO(14), MW = 45.02 g/mol")
.png "CHO2X(17), MW = 45.02 g/mol")
](species/OC[Pt](47).png "OC[Pt](47), MW = 31.03 g/mol")
![[H][H].[Pt](15)](species/[H][H].[Pt](15).png "[H][H].[Pt](15), MW = 2.02 g/mol")
.png "CH2X(91), MW = 14.03 g/mol")
.png "CH2OX(27), MW = 30.03 g/mol")
.png "C2H2OX(111), MW = 42.04 g/mol")
.png "C2HOX(125), MW = 41.03 g/mol")
](species/C[Pt](114).png "C[Pt](114), MW = 15.03 g/mol")
](species/C.[Pt](150).png "C.[Pt](150), MW = 16.04 g/mol")
[Pt](151).png "C2H3OX(151), MW = 43.04 g/mol")
.png "CH2O2X(42), MW = 46.03 g/mol")
](species/CO[Pt](88).png "CO[Pt](88), MW = 31.03 g/mol")
O[Pt](34).png "CHO3X(34), MW = 61.02 g/mol")